[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate

C9H16O9P- — CID 171055781

IUPAC[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate
SMILESCC(C)C(=O)OC[C@H]1O[C@H](OP(=O)([O-])O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H17O9P/c1-4(2)8(12)16-3-5-6(10)7(11)9(17-5)18-19(13,14)15/h4-7,9-11H,3H2,1-2H3,(H2,13,14,15)/p-1/t5-,6-,7-,9-/m1/s1
InChIKeyFLMYCTXVWDOLTM-JXOAFFINSA-M
MW299.19 g/mol
LogP-1.89
Rot. Bonds5

About [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate

[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate (PubChem CID 171055781) has the molecular formula C9H16O9P- and a molecular weight of 299.19 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate
PubChem CID171055781
Molecular FormulaC9H16O9P-
Molecular Weight299.19 g/mol
Exact Mass299.05
IUPAC Name[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate
SMILESCC(C)C(=O)OC[C@H]1O[C@H](OP(=O)([O-])O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H17O9P/c1-4(2)8(12)16-3-5-6(10)7(11)9(17-5)18-19(13,14)15/h4-7,9-11H,3H2,1-2H3,(H2,13,14,15)/p-1/t5-,6-,7-,9-/m1/s1
InChIKeyFLMYCTXVWDOLTM-JXOAFFINSA-M
XLogP-1.89
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate (CID 171055781) is [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate is CC(C)C(=O)OC[C@H]1O[C@H](OP(=O)([O-])O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate?
The InChIKey is FLMYCTXVWDOLTM-JXOAFFINSA-M. The full InChI is InChI=1S/C9H17O9P/c1-4(2)8(12)16-3-5-6(10)7(11)9(17-5)18-19(13,14)15/h4-7,9-11H,3H2,1-2H3,(H2,13,14,15)/p-1/t5-,6-,7-,9-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate?
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate has a molecular weight of 299.19 g/mol, XLogP of -1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl] hydrogen phosphate is sourced from PubChem (CID 171055781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).